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Theory of Interionic Forces in Alkali Halide Crystals
Author(s) -
Narayanan R. S.,
Shankar J.,
Gupta H. C.,
Tripathi B. B.
Publication year - 1982
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221130135
Subject(s) - halide , alkali metal , ionic bonding , madelung constant , ionic crystal , potential energy , thermodynamics , materials science , chemistry , lattice energy , computational chemistry , chemical physics , classical mechanics , physics , ion , crystal structure , crystallography , inorganic chemistry , organic chemistry
The widely used Born‐Mayer potential in the classical theory of ionic crystals is replaced by a quantum mechanical analytical potential form following the recent tight binding theory developed by Harrison. It is found that the crystalline data on interionic distance, separation energies, isothermal bulk modulus, and its pressure derivative for all the alkali halides can be fitted to a very good extent by taking the Madelung energy and Harrison's overlap potential form. It is emphasised that Harrison's overlap potential can be a useful tool for studying the properties of ionic crystals within the framework of conventional approach based on Madelung's energies.